2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium

C34H39F3N7O2+ — CID 162606835

About 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium

2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium (PubChem CID 162606835) has the molecular formula C34H39F3N7O2+ and a molecular weight of 634.73 g/mol. Its IUPAC name is 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium
• PubChem CID: 162606835
• Molecular Formula: C34H39F3N7O2+
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.31
• IUPAC Name: 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium
• SMILES: CC[N+](C)(C)CCC1CCC(NC(=O)n2c(-c3ccnn3-c3ccc(C#N)cc3)c(C)n(-c3cccc(C(F)(F)F)c3)c2=O)CC1
• InChI: InChI=1S/C34H38F3N7O2/c1-5-44(3,4)20-18-24-9-13-27(14-10-24)40-32(45)42-31(30-17-19-39-43(30)28-15-11-25(22-38)12-16-28)23(2)41(33(42)46)29-8-6-7-26(21-29)34(35,36)37/h6-8,11-12,15-17,19,21,24,27H,5,9-10,13-14,18,20H2,1-4H3/p+1
• InChIKey: JJEZDRLLMOYEPV-UHFFFAOYSA-O
• XLogP: 6.29
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium?

The IUPAC name of 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium (CID 162606835) is 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium.

What is the SMILES notation for 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium?

The canonical SMILES for 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium is CC[N+](C)(C)CCC1CCC(NC(=O)n2c(-c3ccnn3-c3ccc(C#N)cc3)c(C)n(-c3cccc(C(F)(F)F)c3)c2=O)CC1.

What is the InChIKey of 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium?

The InChIKey is JJEZDRLLMOYEPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38F3N7O2/c1-5-44(3,4)20-18-24-9-13-27(14-10-24)40-32(45)42-31(30-17-19-39-43(30)28-15-11-25(22-38)12-16-28)23(2)41(33(42)46)29-8-6-7-26(21-29)34(35,36)37/h6-8,11-12,15-17,19,21,24,27H,5,9-10,13-14,18,20H2,1-4H3/p+1.

What are the key properties of 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium?

2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium has a molecular weight of 634.73 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 162606835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).